1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine

C12H18F3N3 — CID 81343385

IUPAC1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCCCC(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-18-11-5-2-4-10(9(11)8-17-18)16-7-3-6-12(13,14)15/h8,10,16H,2-7H2,1H3
InChIKeySYTKBAQTIGJLSQ-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.73
Rot. Bonds4

About 1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine

1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 81343385) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID81343385
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NCCCC(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-18-11-5-2-4-10(9(11)8-17-18)16-7-3-6-12(13,14)15/h8,10,16H,2-7H2,1H3
InChIKeySYTKBAQTIGJLSQ-UHFFFAOYSA-N
XLogP2.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of 1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine (CID 81343385) is 1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for 1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for 1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine is Cn1ncc2c1CCCC2NCCCC(F)(F)F.
What is the InChIKey of 1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is SYTKBAQTIGJLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-18-11-5-2-4-10(9(11)8-17-18)16-7-3-6-12(13,14)15/h8,10,16H,2-7H2,1H3.
What are the key properties of 1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine?
1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 261.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 81343385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).